(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate

C23H36O3 — CID 606557

IUPAC(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H36O3/c1-3-5-7-8-18-25-21-14-16-22(17-15-21)26-23(24)20-12-10-19(11-13-20)9-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyJRADJRGNSFYGJB-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.55
Rot. Bonds11

About (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate

(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 606557) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID606557
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H36O3/c1-3-5-7-8-18-25-21-14-16-22(17-15-21)26-23(24)20-12-10-19(11-13-20)9-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyJRADJRGNSFYGJB-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

p-Cresyl octanoate
CID 43046
p-Tolyl laurate
CID 61434
3-Tolyl phenylacetate
CID 67146
Cyclohexanecarboxylic acid, 4-pentyl-, 4-ethoxyphenyl ester
CID 105551
2-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 4464271
Cyclohexanecarboxylic acid, 4-butyl-, 4-methoxyphenyl ester, trans-
CID 580035
Octadecanoic acid, phenyl ester
CID 69477
Phenyl laurate
CID 77903
4-Methoxyphenyl trans-4-pentylcyclohexanoate
CID 105460
4-Methoxyphenyl 4-propylcyclohexanecarboxylate
CID 106715
4-Ethoxyphenyl trans-4-propylcyclohexanecarboxylate
CID 106716
4-Benzyloxyphenyl propionate
CID 241240

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate (CID 606557) is (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate is CCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is JRADJRGNSFYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-5-7-8-18-25-21-14-16-22(17-15-21)26-23(24)20-12-10-19(11-13-20)9-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3.
What are the key properties of (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate?
(4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 360.54 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 606557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).